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CsPrCdS3

Alexandria ALEX

Alex-ID: agm064355484 · Space group: Cmcm (#63)

Basic Information

Formula
CsPrCdS3
Alex-ID
agm064355484
Elements
4
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
377.65
ų
Cell a
8.1548
Å
Cell b
8.1548
Å
Cell c
11.1820
Å
α angle
90.00
°
β angle
90.00
°
γ angle
149.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsPrCdS3
Cs
2.00 · 16.7%
Pr
2.00 · 16.7%
Cd
2.00 · 16.7%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0028
eV/atom
Formation energy
-1.7427
eV/atom
Corrected total energy
-58.8051
eV
Raw total energy
-54.8243
eV

Electronic Structure

Indirect band gap
2.4953
eV
Direct band gap
2.4953
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_884_spg15

Decomposition

CsPrS2 CdS

Computed at

2024-11-27 11:41:04.405113

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm064355484).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm064355484
data_agm064355484
_cell_length_a     8.15481
_cell_length_b     8.15481
_cell_length_c     11.18202
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  149.47909
_cell_volume       377.64667
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Cs1 Cs 0.23958 0.76042 0.75000 1.00000
  Cs2 Cs 0.76042 0.23958 0.25000 1.00000
  Pr1 Pr 0.50000 0.50000 0.50000 1.00000
  Pr2 Pr 0.50000 0.50000 0.00000 1.00000
  Cd1 Cd 0.96027 0.03973 0.75000 1.00000
  Cd2 Cd 0.03973 0.96027 0.25000 1.00000
  S1 S 0.88250 0.11750 0.55406 1.00000
  S2 S 0.44326 0.55674 0.25000 1.00000
  S3 S 0.88250 0.11750 0.94594 1.00000
  S4 S 0.55674 0.44326 0.75000 1.00000
  S5 S 0.11750 0.88250 0.44594 1.00000
  S6 S 0.11750 0.88250 0.05406 1.00000
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